3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid

C28H27N5O4 — CID 70064376

IUPAC3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3ccc(N(CCC(=O)O)C(=O)c4cccnc4)cc23)cc1
InChIInChI=1S/C28H27N5O4/c1-17-26(24(34)11-6-18-4-7-19(8-5-18)27(29)30)22-15-21(9-10-23(22)32-17)33(14-12-25(35)36)28(37)20-3-2-13-31-16-20/h2-5,7-10,13,15-16,32H,6,11-12,14H2,1H3,(H3,29,30)(H,35,36)
InChIKeyZLEZQCAFBAREKQ-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.09
Rot. Bonds10

About 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid

3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid (PubChem CID 70064376) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid
PubChem CID70064376
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3ccc(N(CCC(=O)O)C(=O)c4cccnc4)cc23)cc1
InChIInChI=1S/C28H27N5O4/c1-17-26(24(34)11-6-18-4-7-19(8-5-18)27(29)30)22-15-21(9-10-23(22)32-17)33(14-12-25(35)36)28(37)20-3-2-13-31-16-20/h2-5,7-10,13,15-16,32H,6,11-12,14H2,1H3,(H3,29,30)(H,35,36)
InChIKeyZLEZQCAFBAREKQ-UHFFFAOYSA-N
XLogP4.09
TPSA153.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate
CID 70062507
[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate
CID 70064762
2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid
CID 70063968
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate
CID 70062871
ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride
CID 70066051
3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid
CID 18412461
3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride
CID 70093388
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217
3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride
CID 160953313
2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid
CID 70063350
3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride
CID 70065195
5-carbamimidoyl-2-methyl-N-(4-phenylphenyl)-1H-indole-3-carboxamide
CID 70068069

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid (CID 70064376) is 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid is [H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3ccc(N(CCC(=O)O)C(=O)c4cccnc4)cc23)cc1.
What is the InChIKey of 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid?
The InChIKey is ZLEZQCAFBAREKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-17-26(24(34)11-6-18-4-7-19(8-5-18)27(29)30)22-15-21(9-10-23(22)32-17)33(14-12-25(35)36)28(37)20-3-2-13-31-16-20/h2-5,7-10,13,15-16,32H,6,11-12,14H2,1H3,(H3,29,30)(H,35,36).
What are the key properties of 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid?
3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid has a molecular weight of 497.56 g/mol, XLogP of 4.09, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70064376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).